3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]phenyl]propanoic acid

C20H17F3N4O3 — CID 54539986

IUPAC3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]phenyl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-n2c(C(F)(F)F)cn(-c3ccc(CCC(=O)O)cc3)c2=O)cc1
InChIInChI=1S/C20H17F3N4O3/c21-20(22,23)16-11-26(14-6-1-12(2-7-14)3-10-17(28)29)19(30)27(16)15-8-4-13(5-9-15)18(24)25/h1-2,4-9,11H,3,10H2,(H3,24,25)(H,28,29)
InChIKeyZCLXGAIVAZSGDX-UHFFFAOYSA-N
MW418.38 g/mol
LogP2.95
Rot. Bonds6

About 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]phenyl]propanoic acid

3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]phenyl]propanoic acid (PubChem CID 54539986) has the molecular formula C20H17F3N4O3 and a molecular weight of 418.38 g/mol. Its IUPAC name is 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]phenyl]propanoic acid
PubChem CID54539986
Molecular FormulaC20H17F3N4O3
Molecular Weight418.38 g/mol
Exact Mass418.13
IUPAC Name3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]phenyl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-n2c(C(F)(F)F)cn(-c3ccc(CCC(=O)O)cc3)c2=O)cc1
InChIInChI=1S/C20H17F3N4O3/c21-20(22,23)16-11-26(14-6-1-12(2-7-14)3-10-17(28)29)19(30)27(16)15-8-4-13(5-9-15)18(24)25/h1-2,4-9,11H,3,10H2,(H3,24,25)(H,28,29)
InChIKeyZCLXGAIVAZSGDX-UHFFFAOYSA-N
XLogP2.95
TPSA114.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]phenyl]propanoic acid (CID 54539986) is 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]phenyl]propanoic acid is [H]/N=C(\N)c1ccc(-n2c(C(F)(F)F)cn(-c3ccc(CCC(=O)O)cc3)c2=O)cc1.
What is the InChIKey of 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]phenyl]propanoic acid?
The InChIKey is ZCLXGAIVAZSGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3/c21-20(22,23)16-11-26(14-6-1-12(2-7-14)3-10-17(28)29)19(30)27(16)15-8-4-13(5-9-15)18(24)25/h1-2,4-9,11H,3,10H2,(H3,24,25)(H,28,29).
What are the key properties of 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]phenyl]propanoic acid?
3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]phenyl]propanoic acid has a molecular weight of 418.38 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-4-(trifluoromethyl)imidazol-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 54539986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).